ACCESSION: EA280407
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2804
CH$NAME: Candesartan
CH$NAME:  2-ethoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]benzimidazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H20N6O3
CH$EXACT_MASS: 440.1597
CH$SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
CH$LINK: CAS 139481-59-7
CH$LINK: CHEBI 3347
CH$LINK: KEGG C07468
CH$LINK: PUBCHEM CID:2541
CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2445
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 441.1683
MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0386 1 C6H5+ 77.0386 -0.35
  80.0498 1 C5H6N+ 80.0495 4.18
  90.0338 1 C6H4N+ 90.0338 0.05
  91.0544 1 C7H7+ 91.0542 1.46
  105.0448 1 C6H5N2+ 105.0447 0.62
  115.0543 1 C9H7+ 115.0542 0.55
  116.0495 1 C8H6N+ 116.0495 0.3
  117.0447 1 C7H5N2+ 117.0447 -0.04
  139.0548 1 C11H7+ 139.0542 4.27
  140.0495 1 C10H6N+ 140.0495 -0.18
  141.0701 1 C11H9+ 141.0699 1.23
  152.0622 1 C12H8+ 152.0621 1.04
  153.0701 1 C12H9+ 153.0699 1.26
  154.0654 1 C11H8N+ 154.0651 1.59
  155.061 1 C10H7N2+ 155.0604 3.97
  161.0346 1 C8H5N2O2+ 161.0346 0.04
  163.0543 1 C13H7+ 163.0542 0.57
  164.0489 1 C12H6N+ 164.0495 -3.39
  164.0622 1 C13H8+ 164.0621 1.15
  165.07 1 C13H9+ 165.0699 0.99
  166.0654 1 C12H8N+ 166.0651 1.83
  166.0773 1 C13H10+ 166.0777 -2.48
  167.0731 1 C12H9N+ 167.073 0.89
  173.0342 1 C9H5N2O2+ 173.0346 -2.16
  176.0621 1 C14H8+ 176.0621 0.39
  177.0577 1 C13H7N+ 177.0573 2.09
  178.0777 1 C14H10+ 178.0777 -0.12
  179.0728 1 C13H9N+ 179.073 -0.84
  180.0808 1 C13H10N+ 180.0808 0.41
  181.0768 1 C12H9N2+ 181.076 4.45
  190.0653 1 C14H8N+ 190.0651 0.97
  191.0729 1 C14H9N+ 191.073 -0.42
  193.0883 1 C14H11N+ 193.0886 -1.35
  194.0963 1 C14H12N+ 194.0964 -0.7
  196.0762 1 C13H10NO+ 196.0757 2.34
  205.0762 1 C14H9N2+ 205.076 0.66
  206.0841 1 C14H10N2+ 206.0838 1.36
  207.0924 1 C14H11N2+ 207.0917 3.26
  216.0811 1 C16H10N+ 216.0808 1.5
  217.0885 1 C16H11N+ 217.0886 -0.65
  218.0841 1 C15H10N2+ 218.0838 0.96
  219.092 1 C15H11N2+ 219.0917 1.67
  233.1067 1 C16H13N2+ 233.1073 -2.68
  254.0965 1 C19H12N+ 254.0964 0.37
  263.133 1 C7H17N7O4+ 263.1337 -2.48
  279.0909 1 C20H11N2+ 279.0917 -2.63
  281.1066 1 C20H13N2+ 281.1073 -2.47
  293.0948 1 C20H11N3+ 293.0947 0.11
  294.0782 1 C20H10N2O+ 294.0788 -1.78
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  77.0386 14967.2 56
  80.0498 5411.1 20
  90.0338 8426 31
  91.0544 8305.8 31
  105.0448 24470.4 92
  115.0543 6410.4 24
  116.0495 5440.1 20
  117.0447 6306.9 23
  139.0548 3889.4 14
  140.0495 22017.6 82
  141.0701 4977.5 18
  152.0622 161143.6 606
  153.0701 53780.6 202
  154.0654 6462.2 24
  155.061 14519 54
  161.0346 22218.3 83
  163.0543 32678.6 122
  164.0489 6534.4 24
  164.0622 20560 77
  165.07 265590.2 999
  166.0654 15171.6 57
  166.0773 9335 35
  167.0731 9829.8 36
  173.0342 4381.7 16
  176.0621 15292.3 57
  177.0577 77278.2 290
  178.0777 142870.6 537
  179.0728 44136.8 166
  180.0808 69759 262
  181.0768 4413 16
  190.0653 238466.1 896
  191.0729 67063.3 252
  192.0796 87462.83135 328
  193.0883 29833.2 112
  194.0963 9720.4 36
  196.0762 4262.9 16
  205.0762 117577.8 442
  206.0841 27072.2 101
  207.0924 10220.3 38
  216.0811 8476.3 31
  217.0885 6801.2 25
  218.0841 5781.4 21
  219.092 29664.7 111
  233.1067 12606.2 47
  254.0965 10940.4 41
  263.133 4642.3 17
  279.0909 9720.7 36
  281.1066 5577.6 20
  293.0948 6372.3 23
  294.0782 6178.4 23
